#1-methoxy,9,10-anthraquinone        
#Agnes 10/09  
CONFLIST A1O        A1OBK A1O-1 A1ODM

NATOM    A1ODM      0
NATOM    A1OBK      0
NATOM    A1O-1      28

IATOM    A1O-1  C1  0
IATOM    A1O-1  C1M 1
IATOM    A1O-1  C2  2
IATOM    A1O-1  H2  3
IATOM    A1O-1  C3  4
IATOM    A1O-1  H3  5
IATOM    A1O-1  C4  6
IATOM    A1O-1  H4  7
IATOM    A1O-1  C5  8
IATOM    A1O-1  H5  9
IATOM    A1O-1  C6  10
IATOM    A1O-1  H6  11
IATOM    A1O-1  C7  12
IATOM    A1O-1  H7  13
IATOM    A1O-1  C8  14
IATOM    A1O-1  H8  15
IATOM    A1O-1  C9  16
IATOM    A1O-1  C10 17
IATOM    A1O-1  O9  18
IATOM    A1O-1  O10 19
IATOM    A1O-1  C11 20
IATOM    A1O-1  C12 21
IATOM    A1O-1  C13 22
IATOM    A1O-1  C14 23
IATOM    A1O-1 1H1M 24
IATOM    A1O-1 2H1M 25
IATOM    A1O-1 3H1M 26
IATOM    A1O-1  O1  27

ATOMNAME A1O-1    0  C1
ATOMNAME A1O-1    1  C1M
ATOMNAME A1O-1    2  C2 
ATOMNAME A1O-1    3  H2 
ATOMNAME A1O-1    4  C3 
ATOMNAME A1O-1    5  H3 
ATOMNAME A1O-1    6  C4 
ATOMNAME A1O-1    7  H4 
ATOMNAME A1O-1    8  C5 
ATOMNAME A1O-1    9  H5 
ATOMNAME A1O-1   10  C6 
ATOMNAME A1O-1   11  H6 
ATOMNAME A1O-1   12  C7 
ATOMNAME A1O-1   13  H7 
ATOMNAME A1O-1   14  C8 
ATOMNAME A1O-1   15  H8 
ATOMNAME A1O-1   16  C9 
ATOMNAME A1O-1   17  C10 
ATOMNAME A1O-1   18  O9
ATOMNAME A1O-1   19  O10
ATOMNAME A1O-1   20  C11
ATOMNAME A1O-1   21  C12
ATOMNAME A1O-1   22  C13 
ATOMNAME A1O-1   23  C14
ATOMNAME A1O-1   24 1H1M
ATOMNAME A1O-1   25 2H1M
ATOMNAME A1O-1   26 3H1M
ATOMNAME A1O-1   27  O1

#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   A1O-1      0

PKA      A1O-1      0.0

ELECTRON A1O-1      1

EM       A1O-1      0.0

RXN      A1O-1      -14.650


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  A1O-1  C1  sp2       0     O1  0     C2  0     C13
CONNECT  A1O-1  C1M sp3       0     O1  0    1H1M 0    2H1M 0    3H1M
CONNECT  A1O-1  C2  sp2       0     H2  0     C1  0     C3
CONNECT  A1O-1  H2  s         0     C2
CONNECT  A1O-1  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A1O-1  H3  s         0     C3
CONNECT  A1O-1  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A1O-1  H4  s         0     C4
CONNECT  A1O-1  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A1O-1  H5  s         0     C5
CONNECT  A1O-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A1O-1  H6  s         0     C6
CONNECT  A1O-1  C7  sp2       0     C8  0     C6  0     H7
CONNECT  A1O-1  H7  s         0     C7
CONNECT  A1O-1  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A1O-1  H8  s         0     C8
CONNECT  A1O-1  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A1O-1  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A1O-1  O9  s         0     C9
CONNECT  A1O-1  O10 s         0     C10
CONNECT  A1O-1  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A1O-1  C12 sp2       0     C11 0     C10 0     C5 
CONNECT  A1O-1  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A1O-1  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A1O-1 1H1M s         0     C1M
CONNECT  A1O-1 2H1M s         0     C1M
CONNECT  A1O-1 3H1M s         0     C1M
CONNECT  A1O-1  O1  sp2       0     C1M 0     C1


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   A1O    C1  1.70
RADIUS   A1O    C1M 1.70
RADIUS   A1O    C2  1.70
RADIUS   A1O    H2  1.00
RADIUS   A1O    C3  1.70
RADIUS   A1O    H3  1.00
RADIUS   A1O    C4  1.70
RADIUS   A1O    H4  1.00
RADIUS   A1O    C5  1.70
RADIUS   A1O    H5  1.00
RADIUS   A1O    C6  1.70
RADIUS   A1O    H6  1.00
RADIUS   A1O    C7  1.70
RADIUS   A1O    H7  1.00
RADIUS   A1O    C8  1.70
RADIUS   A1O    H8  1.00
RADIUS   A1O    C9  1.70
RADIUS   A1O    C10 1.70
RADIUS   A1O    O9  1.40
RADIUS   A1O    O10 1.40
RADIUS   A1O    C11 1.70
RADIUS   A1O    C12 1.70
RADIUS   A1O    C13 1.70
RADIUS   A1O    C14 1.70
RADIUS   A1O   1H1M 1.00
RADIUS   A1O   2H1M 1.00
RADIUS   A1O   3H1M 1.00
RADIUS   A1O    O1  1.40

#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity pop=chelpg scf(maxcycle=600)   Agnes 10/09
CHARGE   A1O-1  C1   0.49 
CHARGE   A1O-1  C1M  0.33
CHARGE   A1O-1  C2  -0.26
CHARGE   A1O-1  H2   0.13
CHARGE   A1O-1  C3  -0.18
CHARGE   A1O-1  H3   0.10
CHARGE   A1O-1  C4  -0.11
CHARGE   A1O-1  H4   0.10
CHARGE   A1O-1  C5  -0.10
CHARGE   A1O-1  H5   0.09
CHARGE   A1O-1  C6  -0.16
CHARGE   A1O-1  H6   0.09
CHARGE   A1O-1  C7  -0.16
CHARGE   A1O-1  H7   0.09
CHARGE   A1O-1  C8  -0.06
CHARGE   A1O-1  H8   0.07
CHARGE   A1O-1  C9   0.37
CHARGE   A1O-1  C10  0.27
CHARGE   A1O-1  O9  -0.55
CHARGE   A1O-1  O10 -0.60
CHARGE   A1O-1  C11 -0.07
CHARGE   A1O-1  C12  0.03
CHARGE   A1O-1  C13 -0.24
CHARGE   A1O-1  C14  0.02
CHARGE   A1O-1 1H1M -0.06
CHARGE   A1O-1 2H1M -0.01
CHARGE   A1O-1 3H1M -0.02
CHARGE   A1O-1  O1  -0.60


TORSION  A1O   1H1M  C1M  O1   C1   f        0.0         1       0.00
TORSION  A1O    C1M  O1   C1   C2   f        1.8         2     180.00

#ParaNam|Res  |Atom|Param/toggle
TRANS    A1O          t


#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     A1O   0     C9 - C10- C1
#SPIN     A1O   1     C8 - C5 - C10
#SPIN     A1O   2     C1 - C4 - C9

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  A1O   0     C9 - C10  WHOLE_CONF
ROTAMER  A1O   1     C11- C13  WHOLE_CONF

#=========================================================================
#        GRP   #      BOND     AFFECTED_ATOMS
#123456789012345678901234567890
#-------|---|----|-|---------|----|----|----|----|----|----|----|----|----
ROTAMER  A1O   2     C1 - O1   C1M
#=========================================================================

